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Compound Detail

CHEMBL338105

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CS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338105
Phase Preclinical
Structure Type MOL
InChI Key UXPUEXMOMFRVBV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
4.06
ALogP
3
HBA
0
HBD
57.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO2S
MW 323.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.11 4.11 77900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 77900.0 nM 4.11 Tested for inhibition against Prostaglandin G/H synthase 2 7966148

Literature References

PubMed DOI Target Context # Activities
7966148 10.1021/jm00049a005 Prostaglandin G/H synthase 1 1
7966148 10.1021/jm00049a005 Prostaglandin G/H synthase 2 1
7966148 10.1021/jm00049a005 Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine